Information card for entry 7212240

Structure parameters

• Formula: C48 H60 Cu2 F6 N5 O8 P
• Calculated formula: C48 H60 Cu2 F6 N5 O8 P
• SMILES: c12c(cccc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4c(c(OCC)ccc4)O[Cu]13O2.[Cu]123[N](=Cc4c(c(ccc4)OCC)O2)[C@@H]2CCCC[C@H]2[N]1=Cc1c(c(OCC)ccc1)O3)OCC.[P](F)(F)(F)(F)(F)[F-].[NH4+]
• Title of publication: Host‒guest chemistry of a chiral Schiff base copper(ii) complex: can chiral information be transferred to the guest cation?
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1764
• a: 14.248 ± 0.003 Å
• b: 17.705 ± 0.004 Å
• c: 9.7119 ± 0.0019 Å
• α: 90°
• β: 108.86 ± 0.03°
• γ: 90°
• Cell volume: 2318.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No